7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C20H29F2NO4 — CID 118896981

IUPAC7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCC#CCC(F)(F)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C20H29F2NO4/c1-2-3-7-14-20(21,22)17(24)12-10-16-11-13-18(25)23(16)15-8-5-4-6-9-19(26)27/h10,12,16-17,24H,2,4-6,8-9,11,13-15H2,1H3,(H,26,27)/b12-10+/t16-,17+/m0/s1
InChIKeyRCGFDUVRRPQMQW-QHLFFQLOSA-N
MW385.45 g/mol
LogP3.37
Rot. Bonds11

About 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 118896981) has the molecular formula C20H29F2NO4 and a molecular weight of 385.45 g/mol. Its IUPAC name is 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID118896981
Molecular FormulaC20H29F2NO4
Molecular Weight385.45 g/mol
Exact Mass385.21
IUPAC Name7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCCC#CCC(F)(F)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C20H29F2NO4/c1-2-3-7-14-20(21,22)17(24)12-10-16-11-13-18(25)23(16)15-8-5-4-6-9-19(26)27/h10,12,16-17,24H,2,4-6,8-9,11,13-15H2,1H3,(H,26,27)/b12-10+/t16-,17+/m0/s1
InChIKeyRCGFDUVRRPQMQW-QHLFFQLOSA-N
XLogP3.37
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 118896981) is 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid is CCC#CCC(F)(F)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is RCGFDUVRRPQMQW-QHLFFQLOSA-N. The full InChI is InChI=1S/C20H29F2NO4/c1-2-3-7-14-20(21,22)17(24)12-10-16-11-13-18(25)23(16)15-8-5-4-6-9-19(26)27/h10,12,16-17,24H,2,4-6,8-9,11,13-15H2,1H3,(H,26,27)/b12-10+/t16-,17+/m0/s1.
What are the key properties of 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 385.45 g/mol, XLogP of 3.37, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxynon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 118896981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).